MMsINC Database Search


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MMsINC code: MMs01481120

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC(=O)NC(C)(C)C

InChI:

InChI=1/C18H21NO3/c1-18(2,3)19-16(20)12-22-17(21)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10H,11-12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1051 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.86016	SlogP: 2.84017	Reactive groups: 1

Topological Properties
Globularity: 0.0465757	Sterimol/B1: 2.6055	Sterimol/B2: 3.70656	Sterimol/B3: 4.31806
Sterimol/B4: 6.07878	Sterimol/L: 17.1386

Surface and Volume Properties
Accessible surface: 576.383	Positive charged surface: 356.327	Negative charged surface: 211.616	Volume: 303.375
Hydrophobic surface: 459.527	Hydrophilic surface: 116.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.